Synthesis, Crystal Structure and Quantum Chemistry Studies of 3,4',5-Trimethoxystilbene

Chem. J. Chinese Universities

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Synthesis, Crystal Structure and Quantum Chemistry Studies of 3,4',5-Trimethoxystilbene

HAO Jin-Ku^1,2*, SHEN Yong-Li², BAI Dong-Hua¹, ZHUGE Shang-Qi¹, CAO Ying-Yu¹, YANG En-Cui¹

1. College of Chemistry and Life Science, Tianjin Normal University, Tianjin 300387, China;
2. College of Chemistry, Nankai University, Tianjin 300071, China

Received:2007-06-05 Revised:1900-01-01 Online:2008-02-10 Published:2008-02-10
Contact: HAO Jin-Ku

Abstract

Abstract: 3,4',5-Trimethoxystilbene was synthesized via Wittig-Horner reaction with different solvents. It belongs to triclinic system with crystal space group P1. Hydrogen bond interaction existed between different structure units in a crystal cell. There were two different conformations in the crystal structure unit. The results, obtained by quantum chemistry method with DFT/B3LYP/6-31G, 6-311G(5D, 7F) sets, show that the total energy of the two separated conformations was higher than that of the two conformations in one structure unit, ΔE_BSSE=5.51 kJ/mol. Otherwise the optimization of all the molecular shows that when the crystal formed, the plan-structure of different conformations was twisted, which indicate that there was a π-π effect between the two conformations.

Key words: 3,4’,5-Trimethoxystilbene, Structure of crystal, Electronic structure

CLC Number:

O625
O641

TrendMD:

HAO Jin-Ku^1,2*, SHEN Yong-Li², BAI Dong-Hua¹, ZHUGE Shang-Qi¹, CAO Ying-Yu¹, YANG En-Cui¹. Synthesis, Crystal Structure and Quantum Chemistry Studies of 3,4',5-Trimethoxystilbene[J]. Chem. J. Chinese Universities, doi: .

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Synthesis, Crystal Structure and Quantum Chemistry Studies of 3,4',5-Trimethoxystilbene

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